3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid

Base Information

Chemical Name:3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid
CAS No.:82495-84-9
Molecular Formula:C₉H₁₂O₃
Molecular Weight:168.192
Hs Code.:
ChEMBL ID:CHEMBL3954086
DSSTox Substance ID:DTXSID501226650

Synonyms:3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid;CHEMBL3954086;DTXSID501226650;82495-84-9

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Chemical Property of 3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid

Chemical Property:

XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:168.078644241
Heavy Atom Count:12
Complexity:261

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1(CCC(=O)C(=C1)C(=O)O)C

Technology Process of 3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid

There total 5 articles about 3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 49.0%

: 118653-39-7
methyl 3,3-dimethyl-6-oxocyclohex-1-ene-1-carboxylate

: 82495-84-9
3,3-dimethyl-6-oxocyclohex-1-ene carboxylic acid

Guidance literature:: With potassium hydroxide; In methanol; water; for 1h; Reflux;
DOI:10.1021/acs.jmedchem.6b01132

Reference yield:

: 4255-62-3
4,4-dimethylcyclohexane-1-one

: 82495-84-9
3,3-dimethyl-6-oxocyclohex-1-ene carboxylic acid

Guidance literature:: Multi-step reaction with 4 steps

1: sodium hydride; potassium hydride / tetrahydrofuran / 4 h / Reflux

2: pyridine / dichloromethane / 3 h

3: dihydrogen peroxide / dichloromethane; water / 1.5 h / 20 °C

4: potassium hydroxide / water; methanol / 1 h / Reflux

With pyridine; dihydrogen peroxide; potassium hydride; sodium hydride; potassium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water;
DOI:10.1021/acs.jmedchem.6b01132

Reference yield:

: 1073-13-8
4,4-dimethylcyclohexenone

: 82495-84-9
3,3-dimethyl-6-oxocyclohex-1-ene carboxylic acid

Guidance literature:: Multi-step reaction with 5 steps

1: 5%-palladium/activated carbon; hydrogen / ethanol / 2 h / 20 °C

2: sodium hydride; potassium hydride / tetrahydrofuran / 4 h / Reflux

3: pyridine / dichloromethane / 3 h

4: dihydrogen peroxide / dichloromethane; water / 1.5 h / 20 °C

5: potassium hydroxide / water; methanol / 1 h / Reflux

With pyridine; 5%-palladium/activated carbon; hydrogen; dihydrogen peroxide; potassium hydride; sodium hydride; potassium hydroxide; In tetrahydrofuran; methanol; ethanol; dichloromethane; water;
DOI:10.1021/acs.jmedchem.6b01132